Natural Product: NPC288411

Natural Product IDNPC288411
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Magnolol
IUPAC Name 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
Synonyms Magnolol
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL180920
PubChem CID 72300
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002279] Benzene and substituted derivatives
        • [CHEMONTID:0000041] Biphenyls and derivatives

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey VVOAZFWZEDHOOU-UHFFFAOYSA-N
Standard InCHI InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
SMILES C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   266.13 Volume:   299.26
?
Van der Waals volume.
Dense:   0.889 LogP:   3.691
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   3.258
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.262
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   5.0 Rigid Bonds:   14.0
TPSA:   40.46
?
Topological Polar Surface Area.
 H-Bond Acceptor:   2.0
H-Bond Donor:   2.0 Rings:   2.0
Heavy Atoms:   2.0

MedChem Properties

QED Drug-Likeness Score:   0.795 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.49 Fsp3:   0.111
MCE-18:   12.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Accepted GSK Rule:   Rejected
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.883 Fluc inhibitor:   0.172
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.734
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.226
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.94 Promiscuous compounds:   0.178

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.611 MDCK Permeability:   -4.672
Pgp-inhibitor:   0.356 Pgp-substrate:   0.0
PAMPA:   0.001
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.064
20% Bioavailability (F20%):   1.0 30% Bioavailability (F30%):   1.0
50% Bioavailability (F50%):   0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.004 MRP1:   0.177
Plasma Protein Binding (PPB):   92.415% Volume Distribution (VD):   0.342
Fu: 10.567%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   1.0
OATP1B3 inhibitor:   1.0 BCRP inhibitor:   0.921
BSEP inhibitor:   1.0

ADMET: Metabolism

CYP1A2-inhibitor:   0.0 CYP1A2-substrate:   0.997
CYP2C19-inhibitor:   0.344 CYP2C19-substrate:   0.067
CYP2C9-inhibitor:   1.0 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   1.0 CYP2D6-substrate:   0.997
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.996
CYP2B6-substrate:   0.028 CYP2C8-inhibitor:   1.0
HLM stability:   0.005
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  13.041 Half-life (T1/2):  1.349

ADMET: Toxicity

hERG Blockers:  0.09 hERG Blockers (10um):  0.745
Human Hepatotoxicity (H-HT):  0.311 Drug-induced Liver Injury (DILI):  0.422
AMES Toxicity:  0.461 Rat Oral Acute Toxicity:  0.53
Maximum Recommended Daily Dose:  0.649 Skin Sensitization:  0.96
Carcinogencity:  0.431 Eye Corrosion:  0.476
Eye Irritation:  0.986 Respiratory Toxicity:  0.951
Drug-induced Neurotoxicity:  0.525 Ototoxicity:  0.184
Hematotoxicity:  0.049 Drug-induced Nephrotoxicity:  0.159
Genotoxicity:  0.407 RPMI-8226 Immunitoxicity:  0.093
A549 Cytotoxicity:  0.6 Hek293 Cytotoxicity:  0.643
BCF:   1.242
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   3.737
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.5
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   4.073
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[10479314]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[10650079]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. PMID[12081149]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota roots n.a. n.a. PMID[12398547]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota stems n.a. n.a. PMID[1517737]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. aerial part n.a. PMID[15577228]
NPO13465 Salvia broussonetii Species Lamiaceae Eukaryota roots n.a. n.a. PMID[15969497]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[16441070]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[1659613]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. flower bud n.a. PMID[17628872]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota stem bark n.a. n.a. PMID[17918910]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. root n.a. PMID[18164718]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. stem n.a. PMID[18175990]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota Stems; Barks n.a. n.a. PMID[19086868]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[19299148]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[19370929]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota stem bark n.a. n.a. PMID[20411974]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[20853876]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. root n.a. PMID[22051934]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. PMID[22085682]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[22672802]
NPO28043 Streblus asper Species Moraceae Eukaryota Roots n.a. n.a. PMID[23434030]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. bark n.a. PMID[23823874]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota aerial parts herbal garden of Chungbuk National University, Cheongju, Korea 2012-Oct PMID[24963714]
NPO5798 Chloranthus henryi Species Chloranthaceae Eukaryota Whole Plants n.a. n.a. PMID[26558315]
NPO13745 Gynoxys verrucosa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27057812]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. PMID[27997206]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[28485933]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[28485933]
NPO6698 Euphorbia pithyusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[28671832]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[38202695]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. PMID[38790803]
NPO25118 Centaurea benedicta Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[39771277]
NPO28043 Streblus asper Species Moraceae Eukaryota n.a. n.a. n.a. PMID[4093781]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. root n.a. PMID[547813]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota Wood n.a. n.a. PMID[7119806]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. flower bud n.a. PMID[7779269]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. root n.a. PMID[9987830]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. aerial part n.a. Database[Article]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30851 Magnolia liliflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13730 Magnolia liliiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2568 Posidonia oceanica Species Posidoniaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26419 Magnolia rostrata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28043 Streblus asper Species Moraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3482 Alpinia flabellata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12018 Alternaria bataticola Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10905 Baccharis truncata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18026 Bipolaris sacchari Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7009 Callyspongia spinosissima Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25118 Centaurea benedicta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27148 Chuquiraga erinacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11592 Cuphea hyssopifolia Species Lythraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5998 Echinoclathria subhispida Species Microcionidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13617 Eria rigida Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17166 Euphorbia palustris Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6698 Euphorbia pithyusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4282 Fouquieria diguetii Species Fouquieriaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13745 Gynoxys verrucosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2680 Holothuria squamifera Species Holothuriidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15992 Hypogymnia vittata Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14194 Mamestra brassicae Species Noctuidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11246 Ononis viscosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8721 Parectatosoma mocquerysi Species Anisacanthidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15514 Pedicularis rex Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO273 Phyllobates bicolor Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10532 Pinus edulis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2043 Pseudocyphellaria coronata Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9538 Pterocarpus erinaceus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10048 Pyrus bourgaeana Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13465 Salvia broussonetii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14329 Sigillina signifera Species Polycitoridae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17358 Sorbus torminalis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15405 Suaeda maritima Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2070 Thioalkalivibrio versutus Species Ectothiorhodospiraceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO14455 Triunia erythrocarpa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5798 Chloranthus henryi Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13274 Illicium verum Species Schisandraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO13274 Illicium verum Species Schisandraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO13274 Illicium verum Species Schisandraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO10532 Pinus edulis Species Pinaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. Database[FooDB]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO10532 Pinus edulis Species Pinaceae Eukaryota n.a. n.a. Database[FooDB]
NPO30851 Magnolia liliflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30805 Magnoliae officinalis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3091 Sassafras randainense Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30822 Flos magnoliae Species Lycaenidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26419 Magnolia rostrata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15826 Cortex magnoliae officinalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13730 Magnolia liliiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3091 Sassafras randainense Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13441 Flos magnoliae offcinalis Species Lycaenidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26419 Magnolia rostrata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23867 Magnoliae officinalis praeparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO3482 Alpinia flabellata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31493 Sassafras randalnense Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17166 Euphorbia palustris Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30851 Magnolia liliflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14194 Mamestra brassicae Species Noctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8721 Parectatosoma mocquerysi Species Anisacanthidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6698 Euphorbia pithyusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15514 Pedicularis rex Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25118 Centaurea benedicta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14329 Sigillina signifera Species Polycitoridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15405 Suaeda maritima Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12018 Alternaria bataticola Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11592 Cuphea hyssopifolia Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4282 Fouquieria diguetii Species Fouquieriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2680 Holothuria squamifera Species Holothuriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10905 Baccharis truncata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10532 Pinus edulis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13745 Gynoxys verrucosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5998 Echinoclathria subhispida Species Microcionidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2568 Posidonia oceanica Species Posidoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13617 Eria rigida Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2043 Pseudocyphellaria coronata Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9538 Pterocarpus erinaceus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15992 Hypogymnia vittata Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17358 Sorbus torminalis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10048 Pyrus bourgaeana Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27148 Chuquiraga erinacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13274 Illicium verum Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO273 Phyllobates bicolor Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11246 Ononis viscosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14455 Triunia erythrocarpa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18026 Bipolaris sacchari Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17166 Euphorbia palustris Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3482 Alpinia flabellata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7009 Callyspongia spinosissima Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2070 Thioalkalivibrio versutus Species Ectothiorhodospiraceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13465 Salvia broussonetii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5798 Chloranthus henryi Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26419 Magnolia rostrata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28043 Streblus asper Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20412 Magnolia grandiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13730 Magnolia liliiflora Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



  NP Quantity Composition/Concentration

Organism ID Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



 Biological Activity

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3 Individual protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 56234.1 nM PubChem BioAssay data set
NPT151 Individual protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT1416 Individual protein Neuropeptide S receptor Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT1139 Individual protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 31622.8 nM PubChem BioAssay data set
NPT1861 Individual protein Mitochondrial import inner membrane translocase subunit TIM10 Saccharomyces cerevisiae S288c IC50 = 68300.0 nM PubChem BioAssay data set
NPT154 Individual protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 9200.0 nM PubChem BioAssay data set
NPT101 Individual protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 11220.2 nM PubChem BioAssay data set
NPT159 Individual protein Aberrant vpr protein Human immunodeficiency virus 1 Potency n.a. 63095.7 nM PubChem BioAssay data set
NPT1287 Individual protein Cannabinoid CB2 receptor Homo sapiens EC50 = 3280.0 nM PMID[24900561]
NPT1287 Individual protein Cannabinoid CB2 receptor Homo sapiens Efficacy = 31.0 % PMID[24900561]
NPT232 Individual protein Cannabinoid CB1 receptor Homo sapiens Efficacy = 62.0 % PMID[24900561]
NPT1287 Individual protein Cannabinoid CB2 receptor Homo sapiens Ki = 1440.0 nM PMID[24900561]
NPT232 Individual protein Cannabinoid CB1 receptor Homo sapiens Ki = 3150.0 nM PMID[24900561]
NPT232 Individual protein Cannabinoid CB1 receptor Homo sapiens EC50 = 18300.0 nM PMID[24900561]
NPT160 Individual protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT161 Individual protein Rap guanine nucleotide exchange factor 4 Homo sapiens Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT2732 Individual protein Aldehyde dehydrogenase Homo sapiens Activity n.a. n.a. n.a. PMID[33865968]
NPT2732 Individual protein Aldehyde dehydrogenase Homo sapiens EC50 = 57900.0 nM PMID[33865968]
NPT106 Individual protein Peroxisome proliferator-activated receptor delta Homo sapiens EC50 = 11410.0 nM PMID[33992930]
NPT2732 Individual protein Aldehyde dehydrogenase Homo sapiens Activity = 7.07 10^-6M PMID[33865968]
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 17782.8 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 28183.8 nM PubChem BioAssay data set
NPT497 Individual protein Maltase-glucoamylase Homo sapiens Inhibition = 9.6 % PMID[36327695]
NPT48 Individual protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT94 Individual protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT54 Individual protein Nonstructural protein 1 Influenza A virus Potency = 11220.2 nM PubChem BioAssay data set
NPT4770 Individual protein High-affinity choline transporter Homo sapiens IC50 n.a. 2886.57 nM PubChem BioAssay data set
NPT4770 Individual protein High-affinity choline transporter Homo sapiens IC50 n.a. 1703.9 nM PubChem BioAssay data set
NPT67 Individual protein Cholinesterase Equus caballus Inhibition = 0.25 % PMID[23062825]
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -7.691 % DOI[10.6019/CHEMBL4495564]
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = -19.51 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = 3.35 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 23.5 % PMID[36651644]
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens EC50 = 458.0 nM PMID[33992930]
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 4.3 % PMID[36651644]
NPT99 Individual protein Peroxisome proliferator-activated receptor gamma Homo sapiens EC50 = 1620.0 nM PMID[33992930]
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 562.3 nM PubChem BioAssay data set
NPT60 Individual protein Lysosomal alpha-glucosidase Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT2643 Protein complex GABA-A receptor; GABA-A site (alpha1/beta2 interface) Homo sapiens Smax = 963.0 % PMID[21699169]
NPT2643 Protein complex GABA-A receptor; GABA-A site (alpha1/beta2 interface) Homo sapiens EC50 = 36800.0 nM PMID[21699169]
NPT2643 Protein complex GABA-A receptor; GABA-A site (alpha1/beta2 interface) Homo sapiens Activity = 357.0 % PMID[21699169]
NPT478 Individual protein Ataxin-2 Homo sapiens Potency n.a. 18887.6 nM PubChem BioAssay data set
NPT66 Individual protein Acetylcholinesterase Electrophorus electricus Inhibition = -2.45 % PMID[23062825]
NPT535 Individual protein Parathyroid hormone receptor Homo sapiens Potency n.a. 89125.1 nM PubChem BioAssay data set
NPT4047 Individual protein Melatonin receptor 1B Homo sapiens Activity = 20.04 % PMID[30015074]
NPT442 Individual protein Ferritin light chain Equus caballus Potency = 15848.9 nM PubChem BioAssay data set
NPT442 Individual protein Ferritin light chain Equus caballus Potency = 25118.9 nM PubChem BioAssay data set
NPT442 Individual protein Ferritin light chain Equus caballus Potency = 17782.8 nM PubChem BioAssay data set
NPT197 Protein-protein interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT197 Protein-protein interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 17782.8 nM PubChem BioAssay data set
NPT5 Individual protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT4120 Individual protein G-protein coupled receptor 55 Homo sapiens Inhibition = 0.0 % PMID[24900561]
NPT4046 Individual protein Melatonin receptor 1A Homo sapiens Activity = 40.24 % PMID[30015074]

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell line HepG2 Homo sapiens IC50 = 32000.0 nM PMID[15582432]
NPT4254 Cell line SVR Mus musculus Inhibition = 60.0 % PMID[17587572]
NPT4254 Cell line SVR Mus musculus Inhibition = 77.0 % PMID[17587572]
NPT404 Cell line CCRF-CEM Homo sapiens IC50 = 99500.0 nM PMID[17587572]
NPT189 Cell line Vero Chlorocebus aethiops IC50 = 50600.0 nM PMID[17587572]
NPT165 Cell line HeLa Homo sapiens IC50 > 5.0 ug.mL-1 PMID[17918910]
NPT81 Cell line A549 Homo sapiens IC50 > 5.0 ug.mL-1 PMID[17918910]
NPT111 Cell line K562 Homo sapiens IC50 > 5.0 ug.mL-1 PMID[17918910]
NPT80 Cell line Raji Homo sapiens Activity = 70.0 % PMID[1659613]
NPT80 Cell line Raji Homo sapiens Activity > 80.0 % PMID[1659613]
NPT65 Cell line HepG2 Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT116 Cell line HL-60 Homo sapiens IC50 = 48000.0 nM PMID[22424614]
NPT306 Cell line PC-3 Homo sapiens IC50 = 62000.0 nM PMID[22424614]
NPT112 Cell line MOLT-4 Homo sapiens IC50 = 58000.0 nM PMID[22424614]
NPT71 Cell line HEK293 Homo sapiens Inhibition = 72.4 % PMID[24018191]
NPT113 Cell line RAW264.7 Mus musculus IC50 = 35400.0 nM PMID[24963714]
NPT113 Cell line RAW264.7 Mus musculus IC50 = 38900.0 nM PMID[24963714]
NPT2341 Cell line NCI-H1975 Homo sapiens IC50 > 40000.0 nM PMID[30006164]
NPT397 Cell line NCI-H460 Homo sapiens IC50 > 40000.0 nM PMID[30006164]
NPT81 Cell line A549 Homo sapiens IC50 = 57360.0 nM PMID[30006164]
NPT1820 Cell line NCI-H1650 Homo sapiens IC50 = 56650.0 nM PMID[30006164]
NPT3377 Cell line PC-9 n.a. IC50 = 68980.0 nM PMID[30006164]
NPT2476 Cell line NCI-H441 Homo sapiens IC50 = 58680.0 nM PMID[30006164]
NPT2466 Cell line NCI-H358 Homo sapiens IC50 = 61230.0 nM PMID[30006164]
NPT81 Cell line A549 Homo sapiens IC50 > 80000.0 nM PMID[32044229]
NPT397 Cell line NCI-H460 Homo sapiens IC50 > 80000.0 nM PMID[32044229]
NPT2341 Cell line NCI-H1975 Homo sapiens IC50 = 87280.0 nM PMID[33069436]
NPT397 Cell line NCI-H460 Homo sapiens IC50 = 95570.0 nM PMID[33069436]
NPT81 Cell line A549 Homo sapiens IC50 = 82400.0 nM PMID[33069436]
NPT1820 Cell line NCI-H1650 Homo sapiens IC50 = 66300.0 nM PMID[33069436]
NPT2476 Cell line NCI-H441 Homo sapiens IC50 = 65800.0 nM PMID[33069436]
NPT396 Cell line T47D Homo sapiens IC50 = 69320.0 nM PMID[32791403]
NPT83 Cell line MCF7 Homo sapiens IC50 > 80000.0 nM PMID[32791403]
NPT165 Cell line HeLa Homo sapiens IC50 > 80000.0 nM PMID[32791403]
NPT71 Cell line HEK293 Homo sapiens IC50 > 80000.0 nM PMID[32791403]
NPT65 Cell line HepG2 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT196 Cell line AGS Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT1820 Cell line NCI-H1650 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT397 Cell line NCI-H460 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT515 Cell line SGC-7901 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT380 Cell line U-251 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT377 Cell line OVCAR-3 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT83 Cell line MCF7 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT114 Cell line LoVo Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT2410 Cell line NCI-H1299 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT397 Cell line NCI-H460 Homo sapiens Activity n.a. n.a. n.a. PMID[32416457]
NPT81 Cell line A549 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT660 Cell line SW480 Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT927 Cell line PBMC Homo sapiens CC50 = 38600.0 nM PMID[16722664]
NPT189 Cell line Vero Chlorocebus aethiops CC50 = 50600.0 nM PMID[16722664]
NPT404 Cell line CCRF-CEM Homo sapiens CC50 = 99500.0 nM PMID[16722664]
NPT189 Cell line Vero Chlorocebus aethiops CC50 = 68300.0 nM PMID[17663539]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 48000.0 nM PMID[11720856]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 6.25 ug.mL-1 PMID[18611050]
NPT2909 Organism Shigella flexneri Shigella flexneri MIC > 50.0 ug.mL-1 PMID[21401117]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 12.5 ug.mL-1 PMID[21401117]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 3696.4 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 8275.3 nM PubChem BioAssay data set
NPT1605 Organism Enterococcus Enterococcus MIC = 32.0 ug.mL-1 PMID[22424614]
NPT1605 Organism Enterococcus Enterococcus MBC = 32.0 ug ml-1 PMID[22424614]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -10.5 % DOI[10.21203/rs.3.rs-23951/v1]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.22 % DOI[10.6019/CHEMBL4495565]
NPT28619 Protein complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 4800.0 nM PMID[35475609]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC100 = 16.0 ug ml-1 PMID[34432450]
NPT28438 Unchecked Unchecked n.a. Activity n.a. n.a. n.a. PMID[33865968]
NPT28438 Unchecked Unchecked n.a. IC50 > 45000.0 nM PMID[32416457]
NPT1190 Organism Salmonella enterica Salmonella enterica MIC100 > 128.0 ug ml-1 PMID[34432450]
NPT28438 Unchecked Unchecked n.a. IC50 = 6470.0 nM PMID[34225181]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 12.5 ug.mL-1 PMID[21401117]
NPT20 Organism Candida albicans Candida albicans MIC = 16.0 ug.mL-1 PMID[28051303]
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC = 25.0 ug.mL-1 PMID[28051303]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC100 = 16.0 ug ml-1 PMID[34432450]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 48000.0 nM PMID[11720856]
NPT19 Organism Escherichia coli Escherichia coli MIC > 750000.0 nM PMID[11720856]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 750000.0 nM PMID[11720856]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 69300.0 nM PMID[17587572]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC90 > 100.0 uM PMID[17587572]
NPT1515 Organism SARS coronavirus SARS coronavirus EC50 = 3800.0 nM PMID[17663539]
NPT1515 Organism SARS coronavirus SARS coronavirus Inhibition < 25.0 % PMID[17663539]
NPT1515 Organism SARS coronavirus SARS coronavirus Inhibition = 50.0 % PMID[17663539]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 47000.0 nM PMID[15730247]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 23000.0 nM PMID[15730247]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 12.5 ug.mL-1 PMID[18611050]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 6.25 ug.mL-1 PMID[18611050]
NPT19 Organism Escherichia coli Escherichia coli MIC > 50.0 ug.mL-1 PMID[21401117]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50.0 ug.mL-1 PMID[21401117]
NPT1 Others Radical scavenging activity n.a. IC50 = 38.5 ug.mL-1 PMID[19086868]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 12.5 ug.mL-1 PMID[21131198]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 25.0 ug.mL-1 PMID[21401117]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 16.0 ug.mL-1 PMID[22424614]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[22424614]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MBC = 32.0 ug ml-1 PMID[22424614]
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 8670.0 nM PMID[23434030]
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 3760.0 nM PMID[23434030]
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 2030.0 nM PMID[23434030]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 IC50 = 7500.0 nM PMID[26558315]
NPT22158 Cell line HCC827 Homo sapiens IC50 > 40000.0 nM PMID[30006164]
NPT22158 Cell line HCC827 Homo sapiens IC50 = 94650.0 nM PMID[33069436]
NPT21742 Cell line L02 Homo sapiens IC50 > 80000.0 nM PMID[32791403]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC100 = 32.0 ug ml-1 PMID[34432450]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC100 = 64.0 ug ml-1 PMID[34432450]
NPT19 Organism Escherichia coli Escherichia coli MIC100 > 128.0 ug ml-1 PMID[34432450]
NPT20950 Cell line Erythrocyte n.a. HC50 = 463.2 ug ml-1 PMID[34432450]
NPT21742 Cell line L02 Homo sapiens Activity n.a. n.a. n.a. PMID[32416457]
NPT1521 Organism Stenotrophomonas maltophilia Stenotrophomonas maltophilia MIC100 > 128.0 ug ml-1 PMID[34432450]
NPT28869 Cell line HONE1 cell line Homo sapiens IC50 > 45000.0 nM PMID[32416457]
NPT2 Others Unspecified n.a. Activity = 0.0 % PMID[1659613]
NPT2 Others Unspecified n.a. Activity = 31.2 % PMID[1659613]
NPT2 Others Unspecified n.a. Activity = 56.9 % PMID[1659613]
NPT2 Others Unspecified n.a. Activity = 94.4 % PMID[1659613]
NPT2 Others Unspecified n.a. IC50 = 14.9 ug.mL-1 PMID[19086868]
NPT2 Others Unspecified n.a. Potency = 20596.2 nM PubChem BioAssay data set
NPT1277 Organism Staphylococcus epidermidis ATCC 12228 Staphylococcus epidermidis ATCC 12228 MIC = 12.5 ug.mL-1 PMID[21401117]
NPT314 Organism Bacillus cereus Bacillus cereus MIC = 12.5 ug.mL-1 PMID[21401117]
NPT1248 Organism Serratia marcescens Serratia marcescens MIC > 50.0 ug.mL-1 PMID[21401117]
NPT2227 Organism Alcaligenes faecalis Alcaligenes faecalis MIC > 50.0 ug.mL-1 PMID[21401117]
NPT2 Others Unspecified n.a. Activity = 50.1 % PMID[21757342]
NPT2 Others Unspecified n.a. Activity = 23.9 % PMID[21757342]
NPT2 Others Unspecified n.a. Activity = -69.0 % PMID[21757342]
NPT2 Others Unspecified n.a. Activity = 20.2 % PMID[21757342]
NPT2 Others Unspecified n.a. Activity = 55.6 % PMID[21757342]
NPT2 Others Unspecified n.a. Activity = -74.6 % PMID[21757342]
NPT2 Others Unspecified n.a. Ratio EC50 = 6.0 n.a. PMID[24900561]
NPT2 Others Unspecified n.a. Ratio CC50/IC50 = 7.34 n.a. PMID[23434030]
NPT2 Others Unspecified n.a. Ratio CC50/IC50 = 16.94 n.a. PMID[23434030]
NPT2 Others Unspecified n.a. Ratio CC50/IC50 = 31.37 n.a. PMID[23434030]
NPT2 Others Unspecified n.a. Ratio CC50/EC50 = 18.0 n.a. PMID[17663539]

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 40.0 % PMID[1659613]
NPT32 Organism Mus musculus Mus musculus Activity = 72.7 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 92.8 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 54.2 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 16.6 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 40.2 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 70.4 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 94.9 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 87.9 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 96.7 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 91.7 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 58.3 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 16.7 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 8.3 % DOI[10.1039/C5MD00308C]
NPT32 Organism Mus musculus Mus musculus Activity = 52.2 % DOI[10.1039/C5MD00308C]
NPT617 Organism Danio rerio Danio rerio MTD = 4.0 uM PMID[28485933]





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC288411 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7812 Intermediate Similarity NPC95344
0.7576 Intermediate Similarity NPC295034
0.7576 Intermediate Similarity NPC308689
0.6944 Remote Similarity NPC12656
0.6486 Remote Similarity NPC168829
0.6452 Remote Similarity NPC138942
0.6176 Remote Similarity NPC488678
0.5952 Remote Similarity NPC471064
0.5862 Remote Similarity NPC109955
0.5862 Remote Similarity NPC175313
0.5833 Remote Similarity NPC473137
0.5714 Remote Similarity NPC35344
0.5366 Remote Similarity NPC31936
0.525 Remote Similarity NPC488674
0.5238 Remote Similarity NPC127975
0.5128 Remote Similarity NPC473136
0.5111 Remote Similarity NPC44732

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC288411 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data